2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid

C25H34F3N3O5S — CID 59162388

IUPAC2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(NCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C25H34F3N3O5S/c1-24(2,11-7-10-18-8-5-4-6-9-18)30-15-21(32)17-31(3)37(35,36)22-13-19(25(26,27)28)12-20(14-22)29-16-23(33)34/h4-6,8-9,12-14,21,29-30,32H,7,10-11,15-17H2,1-3H3,(H,33,34)/t21-/m1/s1
InChIKeyKGESTJWKBFZWQS-OAQYLSRUSA-N
MW545.62 g/mol
LogP3.57
Rot. Bonds14

About 2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid

2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid (PubChem CID 59162388) has the molecular formula C25H34F3N3O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid
PubChem CID59162388
Molecular FormulaC25H34F3N3O5S
Molecular Weight545.62 g/mol
Exact Mass545.22
IUPAC Name2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(NCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C25H34F3N3O5S/c1-24(2,11-7-10-18-8-5-4-6-9-18)30-15-21(32)17-31(3)37(35,36)22-13-19(25(26,27)28)12-20(14-22)29-16-23(33)34/h4-6,8-9,12-14,21,29-30,32H,7,10-11,15-17H2,1-3H3,(H,33,34)/t21-/m1/s1
InChIKeyKGESTJWKBFZWQS-OAQYLSRUSA-N
XLogP3.57
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 67059449
3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]propanoic acid
CID 67059127
3-[3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 59162152
3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 67058769
3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid
CID 67059435
ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate
CID 77219297
3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid
CID 59162545
4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide
CID 67059592
4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
CID 59162746
4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
CID 70940309
4-[3-fluoro-5-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 59162107
4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 67059524

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid (CID 59162388) is 2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid is CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(NCC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid?
The InChIKey is KGESTJWKBFZWQS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H34F3N3O5S/c1-24(2,11-7-10-18-8-5-4-6-9-18)30-15-21(32)17-31(3)37(35,36)22-13-19(25(26,27)28)12-20(14-22)29-16-23(33)34/h4-6,8-9,12-14,21,29-30,32H,7,10-11,15-17H2,1-3H3,(H,33,34)/t21-/m1/s1.
What are the key properties of 2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid?
2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid has a molecular weight of 545.62 g/mol, XLogP of 3.57, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 59162388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).